N-methyl-1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 720388
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N(CC2CN(c3ccccc3)CC2)C)cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O/c1-24(15-18-12-13-25(16-18)20-8-4-2-5-9-20)22(27)19-14-23-26(17-19)21-10-6-3-7-11-21/h2-11,14,17-18H,12-13,15-16H2,1H3
• InChIKey: BPJCOBKGAUGOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-methyl-1-phenyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: N-methyl-1-phenyl-N-[(1-phenyl-3-pyrrolidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.181053
• LogD (pH = 7.4): 3.3302946
• Log P: 3.332572
• 摩尔折射率: 109.3593 cm^3
• 极化性: 41.313366 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.01
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5